(1S,5S)-N-cyclopropyl-7-[4-[3-(N,3-dimethylanilino)propyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C37H46N4O2 — CID 11642710

IUPAC(1S,5S)-N-cyclopropyl-7-[4-[3-(N,3-dimethylanilino)propyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCOc1cccc(CN(C(=O)C2=C(c3ccc(CCCN(C)c4cccc(C)c4)cc3)C[C@H]3CNC[C@H]2N3)C2CC2)c1C
InChIInChI=1S/C37H46N4O2/c1-25-8-5-11-32(20-25)40(3)19-7-9-27-13-15-28(16-14-27)33-21-30-22-38-23-34(39-30)36(33)37(42)41(31-17-18-31)24-29-10-6-12-35(43-4)26(29)2/h5-6,8,10-16,20,30-31,34,38-39H,7,9,17-19,21-24H2,1-4H3/t30-,34+/m0/s1
InChIKeyFFZKXBGMZMWRBV-BFGHFXMOSA-N
MW578.80 g/mol
LogP5.66
Rot. Bonds11

About (1S,5S)-N-cyclopropyl-7-[4-[3-(N,3-dimethylanilino)propyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

(1S,5S)-N-cyclopropyl-7-[4-[3-(N,3-dimethylanilino)propyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 11642710) has the molecular formula C37H46N4O2 and a molecular weight of 578.80 g/mol. Its IUPAC name is (1S,5S)-N-cyclopropyl-7-[4-[3-(N,3-dimethylanilino)propyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

Compound Name(1S,5S)-N-cyclopropyl-7-[4-[3-(N,3-dimethylanilino)propyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID11642710
Molecular FormulaC37H46N4O2
Molecular Weight578.80 g/mol
Exact Mass578.36
IUPAC Name(1S,5S)-N-cyclopropyl-7-[4-[3-(N,3-dimethylanilino)propyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCOc1cccc(CN(C(=O)C2=C(c3ccc(CCCN(C)c4cccc(C)c4)cc3)C[C@H]3CNC[C@H]2N3)C2CC2)c1C
InChIInChI=1S/C37H46N4O2/c1-25-8-5-11-32(20-25)40(3)19-7-9-27-13-15-28(16-14-27)33-21-30-22-38-23-34(39-30)36(33)37(42)41(31-17-18-31)24-29-10-6-12-35(43-4)26(29)2/h5-6,8,10-16,20,30-31,34,38-39H,7,9,17-19,21-24H2,1-4H3/t30-,34+/m0/s1
InChIKeyFFZKXBGMZMWRBV-BFGHFXMOSA-N
XLogP5.66
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.80
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,5S)-N-cyclopropyl-7-[4-[3-(N,3-dimethylanilino)propyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-N-cyclopropyl-7-[4-[3-(N,3-dimethylanilino)propyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The IUPAC name of (1S,5S)-N-cyclopropyl-7-[4-[3-(N,3-dimethylanilino)propyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 11642710) is (1S,5S)-N-cyclopropyl-7-[4-[3-(N,3-dimethylanilino)propyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.
What is the SMILES notation for (1S,5S)-N-cyclopropyl-7-[4-[3-(N,3-dimethylanilino)propyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The canonical SMILES for (1S,5S)-N-cyclopropyl-7-[4-[3-(N,3-dimethylanilino)propyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is COc1cccc(CN(C(=O)C2=C(c3ccc(CCCN(C)c4cccc(C)c4)cc3)C[C@H]3CNC[C@H]2N3)C2CC2)c1C.
What is the InChIKey of (1S,5S)-N-cyclopropyl-7-[4-[3-(N,3-dimethylanilino)propyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is FFZKXBGMZMWRBV-BFGHFXMOSA-N. The full InChI is InChI=1S/C37H46N4O2/c1-25-8-5-11-32(20-25)40(3)19-7-9-27-13-15-28(16-14-27)33-21-30-22-38-23-34(39-30)36(33)37(42)41(31-17-18-31)24-29-10-6-12-35(43-4)26(29)2/h5-6,8,10-16,20,30-31,34,38-39H,7,9,17-19,21-24H2,1-4H3/t30-,34+/m0/s1.
What are the key properties of (1S,5S)-N-cyclopropyl-7-[4-[3-(N,3-dimethylanilino)propyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
(1S,5S)-N-cyclopropyl-7-[4-[3-(N,3-dimethylanilino)propyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 578.80 g/mol, XLogP of 5.66, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-N-cyclopropyl-7-[4-[3-(N,3-dimethylanilino)propyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 11642710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).